Information card for entry 4131199

Structure parameters

• Formula: C37 H46 N10
• Calculated formula: C37 H46 N10
• SMILES: [nH]1c2ccc1C1(c3[nH]c(C(c4[nH]c(C(c5[nH]c(C2(C)C)cc5)(CCc2nnn(c2)CCCn2nnc(c2)CC1)C)cc4)(C)C)cc3)C
• Title of publication: Transmembrane Fluoride Transport: Direct Measurement and Selectivity Studies.
• Authors of publication: Clarke, Harriet J.; Howe, Ethan N. W.; Wu, Xin; Sommer, Fabian; Yano, Masafumi; Light, Mark E.; Kubik, Stefan; Gale, Philip A.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 50
• Pages of publication: 16515 - 16522
• a: 17.7644 ± 0.0004 Å
• b: 11.6635 ± 0.0002 Å
• c: 32.0041 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6631.1 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 3
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0731
• Residual factor for significantly intense reflections: 0.0514
• Weighted residual factors for significantly intense reflections: 0.1123
• Weighted residual factors for all reflections included in the refinement: 0.1228
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No